N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C21H22FN3O2 — CID 2213200

IUPACN-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-17-9-5-6-10-18(17)22)23-20(26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,23,26)/b19-15-
InChIKeyRREFTZLKINXDPO-CYVLTUHYSA-N
MW367.42 g/mol
LogP2.37
Rot. Bonds4

About N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2213200) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2213200
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-17-9-5-6-10-18(17)22)23-20(26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,23,26)/b19-15-
InChIKeyRREFTZLKINXDPO-CYVLTUHYSA-N
XLogP2.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 2213200) is N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is CN1CCN(C(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RREFTZLKINXDPO-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-17-9-5-6-10-18(17)22)23-20(26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,23,26)/b19-15-.
What are the key properties of N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 367.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2213200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).